1,3,5-Tris(trifluoromethyl)benzene

Basic Information

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CAS Number

729-81-7

Molecular Formula

C9H3F9

Molecular Weight

282.1 g/mol

Chemical Classification

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

Boiling Point

120°C

Density

1.514 g/mL at 25 °C

Refractive Index

n20/D 1.359(lit.)

SMILES

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C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C9H3F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H

InChIKey

ZMAUHKSOLPYPDB-UHFFFAOYSA-N

LogP

4.743

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

224

Safety Information

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GHS Hazard Pictograms

H226

H315

H319

H335

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 3 Class 3

Synonyms & References

English

AKOS003587394
CHEMBL466378
1,3,5-tris-trifluoromethyl-benzene
1,3,5-tris(trifluoromethyl)benzene, 97%
AMY10449
MFCD00054722
DTXSID90223201
729-81-7
AS-33096
SCHEMBL440959
1,3,5-Tris(trifluoromethyl)benzene
1,3,5-Tri(trifluoromethyl)benzene
Benzene, 1,3,5-tris(trifluoromethyl)-
FT-0606530
T2830
1,3,5-Tris-trifluormethyl-benzol
Mesitylene,a,a,a,a',a',a',a'',a'',a''-nonafluoro- (6CI,7CI,8CI)
ZMAUHKSOLPYPDB-UHFFFAOYSA-N
C9H3F9
STL557003
BBL103193
PC7919
VZ20512
Benzene,1,3,5-tris(trifluoromethyl)-
AS05744
TRA0074091
CM12304
AX8011445
AB0060230
ST

MDL Number

MFCD00054722

Customs Code

2903999090

FAQ

What are the physical and chemical properties of 1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7)?

1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7) is a colorless, crystalline solid with a low melting point of 8.5°C and a high boiling point of 186.3°C. Its molecular weight is approximately 242.16 g/mol. This compound has low water solubility but is soluble in organic solvents like chloroform and acetone. Chemically, it is stable under normal conditions but can react with strong reducing agents and undergoes electrophilic aromatic substitution reactions.

How is 1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7) typically synthesized?

1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7) is typically synthesized via a Friedel-Crafts alkylation process. This involves the alkylation of toluene with trifluoromethyl triflate in the presence of aluminum chloride as a catalyst. The reaction provides high yield and selectivity, making this a common method for preparing this compound.

What industries use 1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7)?

1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7) is primarily used in the pharmaceutical industry for the synthesis of various drug compounds. It is also utilized in the polymer industry to improve the thermal stability of polymers. Additionally, it finds applications in semiconductor manufacturing due to its ability to enhance material properties and in gas sensors for its unique chemical reactivity.

What precautions should be taken when handling 1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7)?

When handling 1,3,5-Tris(trifluoromethyl)benzene (CAS: 729-81-7), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Due to its low volatility, it is advisable to work in a well-ventilated area or a fume hood. In case of a spill, immediately clean up the area using absorbent material and dispose of it according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed information on handling and disposal procedures.